1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline

C21H14N2O3 — CID 58658890

IUPAC1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline
SMILESc1ccc2c(Oc3ccc4c(c3)OCO4)nc(-c3ccncc3)cc2c1
InChIInChI=1S/C21H14N2O3/c1-2-4-17-15(3-1)11-18(14-7-9-22-10-8-14)23-21(17)26-16-5-6-19-20(12-16)25-13-24-19/h1-12H,13H2
InChIKeyLTKGXPQFXASYLY-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.82
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline

1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline (PubChem CID 58658890) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline
PubChem CID58658890
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline
SMILESc1ccc2c(Oc3ccc4c(c3)OCO4)nc(-c3ccncc3)cc2c1
InChIInChI=1S/C21H14N2O3/c1-2-4-17-15(3-1)11-18(14-7-9-22-10-8-14)23-21(17)26-16-5-6-19-20(12-16)25-13-24-19/h1-12H,13H2
InChIKeyLTKGXPQFXASYLY-UHFFFAOYSA-N
XLogP4.82
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline
CID 22503396
2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbaldehyde
CID 114055648
2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine
CID 113222181
1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine
CID 705874
[4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate
CID 22445853
N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine
CID 58658862
2-(1,3-benzodioxol-5-yloxy)-3-(bromomethyl)imidazo[1,2-a]pyridine
CID 107086400
3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide
CID 62684138
3-pyridin-4-ylisoquinolin-1-amine;dihydrochloride
CID 21498770
4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine
CID 103319966
2-(1,3-benzodioxol-5-yloxy)-N-(pyridin-4-ylmethyl)acetamide
CID 3163479
N-[[2-(1,3-benzodioxol-5-yloxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62298280

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline (CID 58658890) is 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline is c1ccc2c(Oc3ccc4c(c3)OCO4)nc(-c3ccncc3)cc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline?
The InChIKey is LTKGXPQFXASYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c1-2-4-17-15(3-1)11-18(14-7-9-22-10-8-14)23-21(17)26-16-5-6-19-20(12-16)25-13-24-19/h1-12H,13H2.
What are the key properties of 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline?
1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline has a molecular weight of 342.35 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline is sourced from PubChem (CID 58658890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).